2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine

C11H23N3O — CID 63362677

IUPAC2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine
SMILESCC(C)C/N=C(\N)NCC1CCOCC1
InChIInChI=1S/C11H23N3O/c1-9(2)7-13-11(12)14-8-10-3-5-15-6-4-10/h9-10H,3-8H2,1-2H3,(H3,12,13,14)
InChIKeyHFXXKSIOGWJWCH-UHFFFAOYSA-N
MW213.32 g/mol
LogP0.97
Rot. Bonds4

About 2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine

2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine (PubChem CID 63362677) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine
PubChem CID63362677
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine
SMILESCC(C)C/N=C(\N)NCC1CCOCC1
InChIInChI=1S/C11H23N3O/c1-9(2)7-13-11(12)14-8-10-3-5-15-6-4-10/h9-10H,3-8H2,1-2H3,(H3,12,13,14)
InChIKeyHFXXKSIOGWJWCH-UHFFFAOYSA-N
XLogP0.97
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine (CID 63362677) is 2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine is CC(C)C/N=C(\N)NCC1CCOCC1.
What is the InChIKey of 2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine?
The InChIKey is HFXXKSIOGWJWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O/c1-9(2)7-13-11(12)14-8-10-3-5-15-6-4-10/h9-10H,3-8H2,1-2H3,(H3,12,13,14).
What are the key properties of 2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine?
2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine has a molecular weight of 213.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine is sourced from PubChem (CID 63362677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).